MMsINC Database Search


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MMsINC code: MMs01211430

Type: Neutral
Formula: C₂₁H₂₈N₄OS

SMILES:

S(Cc1ccc(cc1)C(=O)NC1CC1)c1nc(cc(n1)N(CC)CC)CC

InChI:

InChI=1/C21H28N4OS/c1-4-17-13-19(25(5-2)6-3)24-21(23-17)27-14-15-7-9-16(10-8-15)20(26)22-18-11-12-18/h7-10,13,18H,4-6,11-12,14H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2285 kcal/mol

Physical Properties
Molecular Weight: 384.548 g/mol	logS: -5.78554	SlogP: 4.33607	Reactive groups: 0

Topological Properties
Globularity: 0.0479703	Sterimol/B1: 2.41023	Sterimol/B2: 2.56076	Sterimol/B3: 5.84747
Sterimol/B4: 9.64617	Sterimol/L: 21.5517

Surface and Volume Properties
Accessible surface: 728.147	Positive charged surface: 476.451	Negative charged surface: 251.696	Volume: 393.125
Hydrophobic surface: 504.358	Hydrophilic surface: 223.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.